{"id":2226,"npaid":"NPA002226","original_name":"Microginin 99-A","mol_formula":"C40H58ClN5O8","mol_weight":"772.3840","exact_mass":"771.3974","inchikey":"DRNVSYAWHUZNCC-QDALIAGFSA-N","smiles":"CC(C)C[C@@H](C(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)C[C@@H](CCCCCCCCl)N","cluster_id":353,"node_id":318,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C40H58ClN5O8/c1-26(2)22-33(38(51)45(3)35(24-28-14-18-31(48)19-15-28)39(52)46-21-9-11-34(46)40(53)54)44-37(50)32(23-27-12-16-30(47)17-13-27)43-36(49)25-29(42)10-7-5-4-6-8-20-41/h12-19,26,29,32-35,47-48H,4-11,20-25,42H2,1-3H3,(H,43,49)(H,44,50)(H,53,54)/t29-,32+,33+,34+,35+/m1/s1","m_plus_h":"772.4047","m_plus_na":"794.3866","origin_reference":{"doi":"10.1016/s0040-4020(98)00826-6","pmid":null,"authors":"Ishida, Keishi; Matsuda, Hisashi; Murakami, Masahiro","title":"Four new microginins, linear peptides from the cyanobacterium Microcystis aeruginosa","journal":"Tetrahedron","year":1998,"volume":"54","issue":"44","pages":"13475-13484"},"origin_organism":{"id":360,"type":"Bacterium","genus":"Cyanobacterium","species":"sp.","taxon":{"id":470,"name":"Cyanobacterium","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":102234,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":466,"name":"Chroococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1118},{"id":469,"name":"Cyanobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0040-4020(98)00826-6","structure_smiles":"CC(C)C[C@@H](C(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)C[C@@H](CCCCCCCCl)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0241558"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001813","name":"Peptidomimetics","chemont_id":"CHEMONTID:0001813","description":"Compounds containing non-peptidic structural elements that is capable of mimicking or antagonizing the biological action(s) of a natural parent peptide."},"smiles":"CC(C)C[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)C[C@H](N)CCCCCCCCl)C(=O)N(C)[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=DRNVSYAWHUZNCC-QDALIAGFSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alkyl chlorides","Alkyl halides","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Beta amino acids and derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Hybrid peptides","Hydrocarbon derivatives","Leucine and derivatives","Lipids and lipid-like molecules","Monoalkylamines","Monocarboxylic acids and derivatives","N-acyl amines","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","N-acylpyrrolidines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptidomimetics","Phenethylamines","Phenols","Phenylalanine and derivatives","Primary amines","Proline and derivatives","Pyrrolidine carboxylic acids","Pyrrolidine carboxylic acids and derivatives","Pyrrolidines","Secondary carboxylic acid amides","Tertiary carboxylic acid amides","Tyrosine and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.","substituents":["Hybrid peptide","Tyrosine or derivatives","Phenylalanine or derivatives","Leucine or derivatives","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","N-acyl-l-alpha-amino acid","Proline or derivatives","Alpha-amino acid amide","Beta amino acid or derivatives","Amphetamine or derivatives","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","N-acylpyrrolidine","Pyrrolidine carboxylic acid","Pyrrolidine carboxylic acid or derivatives","Phenol","1-hydroxy-2-unsubstituted benzenoid","Fatty amide","Monocyclic benzene moiety","N-acyl-amine","Benzenoid","Fatty acyl","Tertiary carboxylic acid amide","Pyrrolidine","Secondary carboxylic acid amide","Amino acid or derivatives","Amino acid","Carboxamide group","Azacycle","Organoheterocyclic compound","Carboxylic acid derivative","Carboxylic acid","Monocarboxylic acid or derivatives","Organooxygen compound","Organic oxygen compound","Organic nitrogen compound","Primary amine","Carbonyl group","Alkyl halide","Alkyl chloride","Hydrocarbon derivative","Organic oxide","Amine","Organonitrogen compound","Primary aliphatic amine","Organopnictogen compound","Organochloride","Organohalogen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004319","name":"Tyrosine and derivatives","chemont_id":"CHEMONTID:0004319","description":"Compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004321","name":"Phenylalanine and derivatives","chemont_id":"CHEMONTID:0004321","description":"Compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004329","name":"Leucine and derivatives","chemont_id":"CHEMONTID:0004329","description":"Compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004322","name":"Proline and derivatives","chemont_id":"CHEMONTID:0004322","description":"Compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004148","name":"N-acyl-L-alpha-amino acids","chemont_id":"CHEMONTID:0004148","description":"N-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001878","name":"Beta amino acids and derivatives","chemont_id":"CHEMONTID:0001878","description":"Amino acids having a (-NH2) group attached to the beta carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000188","name":"Amphetamines and derivatives","chemont_id":"CHEMONTID:0000188","description":"Organic compounds containing or derived from 1-phenylpropan-2-amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002416","name":"Pyrrolidine carboxylic acids","chemont_id":"CHEMONTID:0002416","description":"Compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003023","name":"N-acylpyrrolidines","chemont_id":"CHEMONTID:0003023","description":"N-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001026","name":"Alkyl chlorides","chemont_id":"CHEMONTID:0001026","description":"Organic compounds containing the alkyl chloride functional group with formula R-Cl , where R is an alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tyrosine derivative (CHEBI:62761)","phenylalanine derivative (CHEBI:25985)","leucine derivative (CHEBI:47003)","proline derivative (CHEBI:26273)","N-acyl-L-alpha-amino acid (CHEBI:48927)","amino acid amide (CHEBI:22475)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","amphetamines (CHEBI:35338)","carboxylic acid (CHEBI:33575)","pyrrolidinecarboxylic acid (CHEBI:46767)","N-acylpyrrolidine (CHEBI:46766)","phenols (CHEBI:33853)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","amino acid (CHEBI:33709)","carbonyl compound (CHEBI:36586)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxylic acid anion (CHEBI:29067)","alkylamine (CHEBI:13759)","organochlorine compound (CHEBI:36683)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","N-acyl-amino acid (CHEBI:51569)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","lipid (CHEBI:18059)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","organohalogen compound (CHEBI:36684)","haloalkane (CHEBI:24469)","oxygen molecular entity (CHEBI:25806)","peptidomimetic (CHEBI:63175)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides","Lipopeptides","Microginins"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}